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Fluorine in PDB 4cao: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Ethyl)) Quinolin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Ethyl)) Quinolin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Ethyl)) Quinolin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Ethyl)) Quinolin-2-Amine, PDB code: 4cao was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 92.43 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.088, 111.531, 165.175, 90.00, 90.00, 90.00
R / Rfree (%) 19.618 / 23.644

Other elements in 4cao:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Ethyl)) Quinolin-2-Amine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Ethyl)) Quinolin-2-Amine (pdb code 4cao). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Ethyl)) Quinolin-2-Amine, PDB code: 4cao:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4cao

Go back to Fluorine Binding Sites List in 4cao
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Ethyl)) Quinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Ethyl)) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F800

b:76.2
occ:1.00
 F23 A:M46800 0.0 76.2 1.0
C23 A:M46800 1.3 64.5 1.0
C22 A:M46800 2.3 60.8 1.0
C24 A:M46800 2.4 61.3 1.0
CZ3 B:TRP306 3.5 57.3 1.0
C21 A:M46800 3.6 61.7 1.0
C25 A:M46800 3.7 62.0 1.0
CE3 B:TRP306 3.9 54.9 1.0
C26 A:M46800 4.1 65.0 1.0
CH2 B:TRP306 4.2 58.5 1.0
CD2 B:TRP306 4.8 53.2 1.0
C16 A:M46800 4.9 57.8 1.0

Fluorine binding site 2 out of 2 in 4cao

Go back to Fluorine Binding Sites List in 4cao
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Ethyl)) Quinolin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Ethyl)) Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F800

b:87.2
occ:1.00
 F23 B:M46800 0.0 87.2 1.0
C23 B:M46800 1.4 79.8 1.0
C22 B:M46800 2.4 71.9 1.0
C24 B:M46800 2.4 79.5 1.0
C21 B:M46800 3.6 72.2 1.0
C25 B:M46800 3.7 71.3 1.0
CE3 A:TRP306 4.1 48.1 1.0
C26 B:M46800 4.1 73.2 1.0
CZ3 A:TRP306 4.1 50.0 1.0
CE B:MET336 4.8 48.4 1.0
C16 B:M46800 4.9 63.2 1.0
CD2 A:TRP306 4.9 46.6 1.0

Reference:

M.A.Cinelli, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Simplified 2-Aminoquinoline-Based Scaffold For Potent and Selective Neuronal Nitric Oxide Synthase Inhibition. J.Med.Chem. V. 57 1513 2014.
ISSN: ISSN 0022-2623
PubMed: 24472039
DOI: 10.1021/JM401838X
Page generated: Thu Aug 1 00:40:40 2024

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